2-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,4-pentafluorobutan-2-ol

C13H17F5O — CID 23405447

IUPAC2-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,4-pentafluorobutan-2-ol
SMILESC=CC12CCC(CC1C(C)(O)C(F)(F)C(F)(F)F)C2
InChIInChI=1S/C13H17F5O/c1-3-11-5-4-8(7-11)6-9(11)10(2,19)12(14,15)13(16,17)18/h3,8-9,19H,1,4-7H2,2H3
InChIKeyJLNGCMOKLQZFHD-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.93
Rot. Bonds3

About 2-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,4-pentafluorobutan-2-ol

2-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,4-pentafluorobutan-2-ol (PubChem CID 23405447) has the molecular formula C13H17F5O and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,4-pentafluorobutan-2-ol.

Molecular Properties

Compound Name2-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,4-pentafluorobutan-2-ol
PubChem CID23405447
Molecular FormulaC13H17F5O
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Name2-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,4-pentafluorobutan-2-ol
SMILESC=CC12CCC(CC1C(C)(O)C(F)(F)C(F)(F)F)C2
InChIInChI=1S/C13H17F5O/c1-3-11-5-4-8(7-11)6-9(11)10(2,19)12(14,15)13(16,17)18/h3,8-9,19H,1,4-7H2,2H3
InChIKeyJLNGCMOKLQZFHD-UHFFFAOYSA-N
XLogP3.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,4-pentafluorobutan-2-ol?
The IUPAC name of 2-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,4-pentafluorobutan-2-ol (CID 23405447) is 2-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,4-pentafluorobutan-2-ol.
What is the SMILES notation for 2-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,4-pentafluorobutan-2-ol?
The canonical SMILES for 2-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,4-pentafluorobutan-2-ol is C=CC12CCC(CC1C(C)(O)C(F)(F)C(F)(F)F)C2.
What is the InChIKey of 2-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,4-pentafluorobutan-2-ol?
The InChIKey is JLNGCMOKLQZFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F5O/c1-3-11-5-4-8(7-11)6-9(11)10(2,19)12(14,15)13(16,17)18/h3,8-9,19H,1,4-7H2,2H3.
What are the key properties of 2-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,4-pentafluorobutan-2-ol?
2-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,4-pentafluorobutan-2-ol has a molecular weight of 284.27 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,4-pentafluorobutan-2-ol is sourced from PubChem (CID 23405447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).